(3S)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-cyanopyrrolidine-3-carboxamide;(3S)-1-cyano-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-3-carboxamide

C32H38N10O2S2 — CID 158976642

IUPAC(3S)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-cyanopyrrolidine-3-carboxamide;(3S)-1-cyano-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-3-carboxamide
SMILESCN1CCc2nc(NC(=O)[C@H]3CCN(C#N)C3)sc2C1.N#CN1CC[C@H](C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)C1
InChIInChI=1S/C19H21N5OS.C13H17N5OS/c20-13-24-8-6-15(11-24)18(25)22-19-21-16-7-9-23(12-17(16)26-19)10-14-4-2-1-3-5-14;1-17-4-3-10-11(7-17)20-13(15-10)16-12(19)9-2-5-18(6-9)8-14/h1-5,15H,6-12H2,(H,21,22,25);9H,2-7H2,1H3,(H,15,16,19)/t15-;9-/m00/s1
InChIKeyJOMAJXKCKFUTKC-HLOUFPEHSA-N
MW658.86 g/mol
LogP3.32
Rot. Bonds6

About (3S)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-cyanopyrrolidine-3-carboxamide;(3S)-1-cyano-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-3-carboxamide

(3S)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-cyanopyrrolidine-3-carboxamide;(3S)-1-cyano-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-3-carboxamide (PubChem CID 158976642) has the molecular formula C32H38N10O2S2 and a molecular weight of 658.86 g/mol. Its IUPAC name is (3S)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-cyanopyrrolidine-3-carboxamide;(3S)-1-cyano-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-cyanopyrrolidine-3-carboxamide;(3S)-1-cyano-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-3-carboxamide
PubChem CID158976642
Molecular FormulaC32H38N10O2S2
Molecular Weight658.86 g/mol
Exact Mass658.26
IUPAC Name(3S)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-cyanopyrrolidine-3-carboxamide;(3S)-1-cyano-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-3-carboxamide
SMILESCN1CCc2nc(NC(=O)[C@H]3CCN(C#N)C3)sc2C1.N#CN1CC[C@H](C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)C1
InChIInChI=1S/C19H21N5OS.C13H17N5OS/c20-13-24-8-6-15(11-24)18(25)22-19-21-16-7-9-23(12-17(16)26-19)10-14-4-2-1-3-5-14;1-17-4-3-10-11(7-17)20-13(15-10)16-12(19)9-2-5-18(6-9)8-14/h1-5,15H,6-12H2,(H,21,22,25);9H,2-7H2,1H3,(H,15,16,19)/t15-;9-/m00/s1
InChIKeyJOMAJXKCKFUTKC-HLOUFPEHSA-N
XLogP3.32
TPSA144.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.86
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (3S)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-cyanopyrrolidine-3-carboxamide;(3S)-1-cyano-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-3-carboxamide with MolForge

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Related Compounds

(3S)-3-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 118980847
1-benzyl-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 112794446
1-cyano-N-[5-(2-methylpropanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrrolidine-3-carboxamide
CID 118980982
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-methylpropanamide
CID 2388197
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-phenylacetamide;hydrochloride
CID 44827183
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)butanamide
CID 17453392
methyl 4-[[2-(cyclopropanecarbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methyl]benzoate
CID 90525792
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-phenylpentanamide
CID 18291151
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5-methylpyrazine-2-carboxamide
CID 18074462
N-[5-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531360
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-cyano-3-(3-nitrophenyl)prop-2-enamide
CID 1187624
3-amino-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)butanamide
CID 119828628

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-cyanopyrrolidine-3-carboxamide;(3S)-1-cyano-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-cyanopyrrolidine-3-carboxamide;(3S)-1-cyano-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-3-carboxamide (CID 158976642) is (3S)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-cyanopyrrolidine-3-carboxamide;(3S)-1-cyano-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-cyanopyrrolidine-3-carboxamide;(3S)-1-cyano-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-cyanopyrrolidine-3-carboxamide;(3S)-1-cyano-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-3-carboxamide is CN1CCc2nc(NC(=O)[C@H]3CCN(C#N)C3)sc2C1.N#CN1CC[C@H](C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)C1.
What is the InChIKey of (3S)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-cyanopyrrolidine-3-carboxamide;(3S)-1-cyano-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is JOMAJXKCKFUTKC-HLOUFPEHSA-N. The full InChI is InChI=1S/C19H21N5OS.C13H17N5OS/c20-13-24-8-6-15(11-24)18(25)22-19-21-16-7-9-23(12-17(16)26-19)10-14-4-2-1-3-5-14;1-17-4-3-10-11(7-17)20-13(15-10)16-12(19)9-2-5-18(6-9)8-14/h1-5,15H,6-12H2,(H,21,22,25);9H,2-7H2,1H3,(H,15,16,19)/t15-;9-/m00/s1.
What are the key properties of (3S)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-cyanopyrrolidine-3-carboxamide;(3S)-1-cyano-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-3-carboxamide?
(3S)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-cyanopyrrolidine-3-carboxamide;(3S)-1-cyano-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 658.86 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-cyanopyrrolidine-3-carboxamide;(3S)-1-cyano-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 158976642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).